GENERAL INFO

Title: MsOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88113
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: CH4O3S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -664.314644209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3016 -0.7347 -2.5839 3.5375

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0567 -41.5349 -37.6137 -1.5351 -6.6980 0.8203

JOB |

Energies

Energy Value Units
SCF Done: -664.314644209 Eh
Zero-point correction 0.061267 Eh
Thermal correction to Energy 0.067411 Eh
Thermal correction to Enthalpy 0.068356 Eh
Thermal correction to Gibbs Free Energy 0.031267 Eh
Sum of electronic and zero-point Energies -664.253377 Eh
Sum of electronic and thermal Energies -664.247233 Eh
Sum of electronic and thermal Enthalpies -664.246289 Eh
Sum of electronic and thermal Free Energies -664.283377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3016 -0.7347 -2.5839 3.5375

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0567 -41.5349 -37.6137 -1.5351 -6.6980 0.8203

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